REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qwx_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGKKVLIVYA HQEPKSFNGS LKNVAVDELS RQGCTVTVSD LYAMNFEPRA DATA SEQUENCE TDKDITGTLS NPEVFNYGVE THEAYKQRSL ASDITDEQKK VREADLVIFQ DATA SEQUENCE FPLYWFSVPA ILKGWMDRVL CQGFAFDIPG FYDSGLLQGK LALLSVTTGG DATA SEQUENCE TAEMYTKTGV NGDSRYFLWP LQHGTLHFCG FKVLAPQISF APEIASEEER DATA SEQUENCE KGMVAAWSQR LQTIWKEEPI PCTAHWHFGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.520 177.584 -0.106 0.000 1.274 1 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 2 G N 1.652 110.367 108.800 -0.141 0.000 2.726 2 G HA2 0.104 3.927 3.960 -0.228 0.000 0.261 2 G HA3 0.104 3.927 3.960 -0.228 0.000 0.261 2 G C -0.553 174.187 174.900 -0.267 0.000 1.352 2 G CA 0.284 45.267 45.100 -0.194 0.000 0.906 2 G HN 1.099 nan 8.290 nan 0.000 0.566 3 K N 0.154 120.359 120.400 -0.326 0.000 2.426 3 K HA 0.534 4.717 4.320 -0.228 0.000 0.251 3 K C -0.312 176.204 176.600 -0.139 0.000 0.941 3 K CA -0.774 55.283 56.287 -0.383 0.000 0.808 3 K CB 2.332 34.216 32.500 -1.027 0.000 1.265 3 K HN 0.591 nan 8.250 nan 0.000 0.432 4 K N 1.183 121.569 120.400 -0.023 0.000 2.221 4 K HA 0.568 4.751 4.320 -0.228 0.000 0.258 4 K C -0.759 175.936 176.600 0.158 0.000 0.944 4 K CA -0.834 55.490 56.287 0.062 0.000 0.823 4 K CB 1.952 34.486 32.500 0.056 0.000 1.113 4 K HN 0.187 nan 8.250 nan 0.000 0.431 5 V N 3.706 123.708 119.914 0.147 0.000 2.656 5 V HA 0.394 4.377 4.120 -0.228 0.000 0.307 5 V C -1.104 175.032 176.094 0.070 0.000 1.051 5 V CA -1.045 61.341 62.300 0.144 0.000 0.893 5 V CB 1.767 33.679 31.823 0.148 0.000 0.999 5 V HN 0.554 nan 8.190 nan 0.000 0.426 6 L N 5.938 127.183 121.223 0.036 0.000 2.313 6 L HA 0.687 4.890 4.340 -0.228 0.000 0.283 6 L C -0.746 176.052 176.870 -0.120 0.000 1.013 6 L CA 0.083 54.914 54.840 -0.015 0.000 0.816 6 L CB 1.311 43.381 42.059 0.019 0.000 1.236 6 L HN 0.568 nan 8.230 nan 0.000 0.419 7 I N 5.944 126.443 120.570 -0.118 0.000 2.330 7 I HA 0.344 4.377 4.170 -0.228 0.000 0.289 7 I C -0.669 175.319 176.117 -0.214 0.000 1.001 7 I CA -0.827 60.375 61.300 -0.162 0.000 1.193 7 I CB 1.689 39.646 38.000 -0.071 0.000 1.345 7 I HN 0.272 nan 8.210 nan 0.000 0.461 8 V N 7.335 127.003 119.914 -0.411 0.000 2.348 8 V HA 0.193 4.176 4.120 -0.228 0.000 0.270 8 V C -0.670 175.320 176.094 -0.173 0.000 1.037 8 V CA -0.580 61.438 62.300 -0.469 0.000 0.872 8 V CB 0.730 31.956 31.823 -0.996 0.000 1.002 8 V HN 0.479 nan 8.190 nan 0.000 0.464 9 Y N 4.487 124.668 120.300 -0.198 0.000 2.352 9 Y HA 0.719 5.072 4.550 -0.329 0.000 0.339 9 Y C 0.052 175.939 175.900 -0.022 0.000 0.992 9 Y CA -1.133 56.930 58.100 -0.062 0.000 1.100 9 Y CB 1.786 40.230 38.460 -0.027 0.000 1.192 9 Y HN 0.587 nan 8.280 nan 0.000 0.458 10 A N 6.603 129.166 122.820 -0.428 0.000 2.978 10 A HA 0.408 4.591 4.320 -0.228 0.000 0.341 10 A C -1.559 175.922 177.584 -0.171 0.000 1.105 10 A CA -0.325 51.512 52.037 -0.333 0.000 0.819 10 A CB -0.242 18.612 19.000 -0.244 0.000 1.080 10 A HN 0.836 nan 8.150 nan 0.000 0.476 11 H N 0.524 119.301 119.070 -0.487 0.000 2.974 11 H HA 0.279 4.803 4.556 -0.053 0.000 0.366 11 H C -0.013 175.169 175.328 -0.242 0.000 1.155 11 H CA -0.254 55.629 56.048 -0.274 0.000 1.186 11 H CB 1.947 31.565 29.762 -0.240 0.000 1.799 11 H HN 0.468 nan 8.280 nan 0.000 0.541 12 Q N 1.348 120.854 119.800 -0.490 0.000 2.297 12 Q HA -0.024 4.179 4.340 -0.228 0.000 0.204 12 Q C -0.051 175.971 176.000 0.037 0.000 0.962 12 Q CA 0.814 56.382 55.803 -0.392 0.000 0.879 12 Q CB 0.453 28.839 28.738 -0.587 0.000 0.947 12 Q HN 0.353 nan 8.270 nan 0.000 0.462 13 E N 0.097 120.492 120.200 0.325 0.000 2.155 13 E HA 0.196 4.409 4.350 -0.228 0.000 0.264 13 E C -2.194 174.511 176.600 0.176 0.000 0.886 13 E CA -2.689 53.841 56.400 0.217 0.000 0.752 13 E CB 1.258 31.080 29.700 0.204 0.000 1.133 13 E HN -0.200 nan 8.360 nan 0.000 0.414 14 P HA -0.124 nan 4.420 nan 0.000 0.218 14 P C 0.061 177.380 177.300 0.032 0.000 1.148 14 P CA 1.263 64.422 63.100 0.099 0.000 0.822 14 P CB 0.256 31.999 31.700 0.072 0.000 0.784 15 K N -0.179 120.237 120.400 0.027 0.000 2.487 15 K HA 0.081 4.264 4.320 -0.228 0.000 0.192 15 K C 0.960 177.555 176.600 -0.009 0.000 1.027 15 K CA 0.047 56.339 56.287 0.009 0.000 1.054 15 K CB -0.189 32.324 32.500 0.021 0.000 0.824 15 K HN 0.253 nan 8.250 nan 0.000 0.510 16 S N -0.229 115.434 115.700 -0.062 0.000 2.608 16 S HA 0.039 4.372 4.470 -0.228 0.000 0.261 16 S C 0.919 175.472 174.600 -0.077 0.000 1.314 16 S CA -0.733 57.384 58.200 -0.138 0.000 0.992 16 S CB 0.423 63.269 63.200 -0.589 0.000 0.935 16 S HN 0.185 nan 8.310 nan 0.000 0.564 17 F N 1.723 121.573 119.950 -0.167 0.000 2.134 17 F HA -0.106 4.354 4.527 -0.112 0.000 0.299 17 F C 2.245 177.970 175.800 -0.125 0.000 1.097 17 F CA 1.884 59.816 58.000 -0.114 0.000 1.264 17 F CB -0.749 38.195 39.000 -0.092 0.000 1.001 17 F HN 0.656 nan 8.300 nan 0.000 0.479 18 N N 0.314 118.924 118.700 -0.149 0.000 2.104 18 N HA -0.163 4.440 4.740 -0.228 0.000 0.190 18 N C 2.111 177.602 175.510 -0.032 0.000 1.024 18 N CA 1.413 54.395 53.050 -0.113 0.000 0.853 18 N CB -0.845 37.646 38.487 0.005 0.000 1.008 18 N HN 0.463 nan 8.380 nan 0.000 0.424 19 G N 0.374 109.149 108.800 -0.042 0.000 2.440 19 G HA2 -0.206 3.617 3.960 -0.228 0.000 0.218 19 G HA3 -0.206 3.617 3.960 -0.228 0.000 0.218 19 G C 1.771 176.568 174.900 -0.171 0.000 1.154 19 G CA 0.867 45.928 45.100 -0.065 0.000 0.767 19 G HN 0.251 nan 8.290 nan 0.000 0.552 20 S N 0.381 115.969 115.700 -0.187 0.000 2.368 20 S HA 0.006 4.339 4.470 -0.228 0.000 0.225 20 S C 2.304 176.777 174.600 -0.210 0.000 1.030 20 S CA 0.780 58.864 58.200 -0.194 0.000 0.999 20 S CB -0.221 62.854 63.200 -0.209 0.000 0.844 20 S HN 0.317 nan 8.310 nan 0.000 0.459 21 L N 1.349 122.382 121.223 -0.316 0.000 2.093 21 L HA -0.085 4.118 4.340 -0.228 0.000 0.208 21 L C 2.715 179.604 176.870 0.031 0.000 1.085 21 L CA 1.091 55.822 54.840 -0.182 0.000 0.755 21 L CB -0.476 41.298 42.059 -0.475 0.000 0.904 21 L HN 0.231 nan 8.230 nan 0.000 0.435 22 K N 0.599 120.938 120.400 -0.103 0.000 2.026 22 K HA -0.173 4.010 4.320 -0.228 0.000 0.208 22 K C 1.774 178.294 176.600 -0.133 0.000 1.048 22 K CA 1.493 57.694 56.287 -0.144 0.000 0.929 22 K CB -0.142 32.047 32.500 -0.518 0.000 0.713 22 K HN 0.302 nan 8.250 nan 0.000 0.439 23 N N 1.009 119.613 118.700 -0.160 0.000 2.120 23 N HA -0.143 4.460 4.740 -0.228 0.000 0.188 23 N C 1.811 177.272 175.510 -0.081 0.000 1.024 23 N CA 0.871 53.848 53.050 -0.122 0.000 0.852 23 N CB -0.492 37.926 38.487 -0.115 0.000 1.003 23 N HN 0.010 nan 8.380 nan 0.000 0.424 24 V N 1.223 121.104 119.914 -0.055 0.000 2.515 24 V HA -0.120 3.863 4.120 -0.228 0.000 0.250 24 V C 2.131 178.153 176.094 -0.120 0.000 1.058 24 V CA 1.703 63.965 62.300 -0.063 0.000 1.064 24 V CB -0.615 31.193 31.823 -0.025 0.000 0.675 24 V HN 0.292 nan 8.190 nan 0.000 0.461 25 A N -0.713 122.056 122.820 -0.084 0.000 1.873 25 A HA -0.131 4.052 4.320 -0.228 0.000 0.215 25 A C 2.329 179.839 177.584 -0.122 0.000 1.186 25 A CA 1.977 53.913 52.037 -0.168 0.000 0.616 25 A CB -0.693 18.317 19.000 0.016 0.000 0.823 25 A HN 0.365 nan 8.150 nan 0.000 0.442 26 V N 0.780 120.645 119.914 -0.082 0.000 2.287 26 V HA -0.273 3.710 4.120 -0.228 0.000 0.248 26 V C 2.247 178.301 176.094 -0.066 0.000 1.053 26 V CA 2.420 64.679 62.300 -0.068 0.000 1.027 26 V CB -0.860 30.920 31.823 -0.072 0.000 0.646 26 V HN 0.504 nan 8.190 nan 0.000 0.447 27 D N -0.383 119.973 120.400 -0.073 0.000 2.092 27 D HA -0.189 4.314 4.640 -0.228 0.000 0.193 27 D C 2.212 178.471 176.300 -0.068 0.000 0.994 27 D CA 1.691 55.653 54.000 -0.064 0.000 0.828 27 D CB -0.216 40.546 40.800 -0.063 0.000 0.963 27 D HN 0.510 nan 8.370 nan 0.000 0.450 28 E N 0.547 120.687 120.200 -0.101 0.000 2.072 28 E HA -0.070 4.143 4.350 -0.228 0.000 0.191 28 E C 2.206 178.762 176.600 -0.073 0.000 0.985 28 E CA 0.721 57.056 56.400 -0.107 0.000 0.801 28 E CB -0.404 29.187 29.700 -0.181 0.000 0.750 28 E HN 0.242 nan 8.360 nan 0.000 0.452 29 L N 0.029 121.208 121.223 -0.073 0.000 2.093 29 L HA -0.085 4.117 4.340 -0.228 0.000 0.208 29 L C 2.625 179.505 176.870 0.015 0.000 1.085 29 L CA 1.262 56.102 54.840 0.001 0.000 0.755 29 L CB -0.522 41.543 42.059 0.010 0.000 0.904 29 L HN 0.160 nan 8.230 nan 0.000 0.435 30 S N -0.068 115.625 115.700 -0.012 0.000 2.383 30 S HA -0.202 4.130 4.470 -0.228 0.000 0.227 30 S C 2.212 176.806 174.600 -0.011 0.000 1.026 30 S CA 1.083 59.278 58.200 -0.010 0.000 0.981 30 S CB -0.158 63.031 63.200 -0.019 0.000 0.818 30 S HN 0.326 nan 8.310 nan 0.000 0.472 31 R N 0.386 120.875 120.500 -0.018 0.000 2.096 31 R HA -0.026 4.177 4.340 -0.228 0.000 0.235 31 R C 2.225 178.519 176.300 -0.009 0.000 1.127 31 R CA 1.603 57.693 56.100 -0.017 0.000 0.968 31 R CB -0.276 30.008 30.300 -0.026 0.000 0.861 31 R HN 0.531 nan 8.270 nan 0.000 0.440 32 Q N -1.144 118.659 119.800 0.004 0.000 2.436 32 Q HA 0.017 4.220 4.340 -0.228 0.000 0.209 32 Q C 0.800 176.799 176.000 -0.002 0.000 0.965 32 Q CA 0.798 56.612 55.803 0.018 0.000 0.910 32 Q CB 0.488 29.270 28.738 0.073 0.000 0.980 32 Q HN 0.701 nan 8.270 nan 0.000 0.491 33 G N -0.179 108.617 108.800 -0.007 0.000 2.159 33 G HA2 -0.249 3.574 3.960 -0.228 0.000 0.227 33 G HA3 -0.249 3.574 3.960 -0.228 0.000 0.227 33 G C 0.169 175.051 174.900 -0.030 0.000 0.986 33 G CA -0.190 44.896 45.100 -0.023 0.000 0.651 33 G HN 0.347 nan 8.290 nan 0.000 0.523 34 C N 1.164 120.460 119.300 -0.006 0.000 2.656 34 C HA 0.603 4.926 4.460 -0.228 0.000 0.391 34 C C 1.295 176.289 174.990 0.006 0.000 1.300 34 C CA 0.294 59.310 59.018 -0.002 0.000 2.302 34 C CB 0.710 28.508 27.740 0.096 0.000 2.655 34 C HN 0.511 nan 8.230 nan 0.000 0.656 35 T N 2.306 116.862 114.554 0.004 0.000 2.749 35 T HA 0.450 4.663 4.350 -0.228 0.000 0.295 35 T C -0.258 174.463 174.700 0.035 0.000 0.936 35 T CA -0.081 62.027 62.100 0.013 0.000 1.060 35 T CB 0.437 69.309 68.868 0.007 0.000 0.904 35 T HN 0.470 nan 8.240 nan 0.000 0.500 36 V N 4.010 123.940 119.914 0.026 0.000 2.588 36 V HA 0.611 4.594 4.120 -0.228 0.000 0.304 36 V C 0.049 176.154 176.094 0.018 0.000 1.042 36 V CA -0.782 61.533 62.300 0.026 0.000 0.877 36 V CB 2.273 34.102 31.823 0.011 0.000 0.996 36 V HN 0.935 nan 8.190 nan 0.000 0.425 37 T N 3.419 117.985 114.554 0.020 0.000 2.893 37 T HA 0.675 4.888 4.350 -0.228 0.000 0.293 37 T C -0.805 173.897 174.700 0.003 0.000 1.027 37 T CA -0.509 61.604 62.100 0.021 0.000 0.988 37 T CB 2.009 70.902 68.868 0.041 0.000 1.043 37 T HN 0.354 nan 8.240 nan 0.000 0.461 38 V N 2.247 122.162 119.914 0.003 0.000 2.487 38 V HA 0.497 4.480 4.120 -0.228 0.000 0.298 38 V C -0.148 175.958 176.094 0.020 0.000 1.028 38 V CA -0.757 61.537 62.300 -0.010 0.000 0.860 38 V CB 2.076 33.881 31.823 -0.030 0.000 0.991 38 V HN 0.958 nan 8.190 nan 0.000 0.427 39 S N 3.100 118.801 115.700 0.002 0.000 2.434 39 S HA 0.218 4.551 4.470 -0.228 0.000 0.318 39 S C -0.275 174.350 174.600 0.041 0.000 1.062 39 S CA -0.371 57.840 58.200 0.018 0.000 1.116 39 S CB 0.239 63.420 63.200 -0.031 0.000 0.977 39 S HN 0.812 nan 8.310 nan 0.000 0.480 40 D N 4.096 124.572 120.400 0.126 0.000 2.453 40 D HA 0.167 4.670 4.640 -0.228 0.000 0.223 40 D C 1.174 177.557 176.300 0.139 0.000 1.183 40 D CA -0.310 53.838 54.000 0.246 0.000 0.933 40 D CB 0.243 41.208 40.800 0.274 0.000 1.038 40 D HN 0.410 nan 8.370 nan 0.000 0.513 41 L N 2.916 124.142 121.223 0.005 0.000 2.042 41 L HA -0.237 3.966 4.340 -0.228 0.000 0.210 41 L C 1.643 178.513 176.870 -0.000 0.000 1.076 41 L CA 1.081 55.887 54.840 -0.057 0.000 0.749 41 L CB -0.492 41.399 42.059 -0.279 0.000 0.893 41 L HN 0.446 nan 8.230 nan 0.000 0.432 42 Y N -0.146 120.179 120.300 0.043 0.000 2.242 42 Y HA -0.128 4.280 4.550 -0.237 0.000 0.291 42 Y C 2.650 178.604 175.900 0.089 0.000 1.137 42 Y CA 0.993 59.127 58.100 0.057 0.000 1.181 42 Y CB -0.592 37.873 38.460 0.008 0.000 0.989 42 Y HN 0.104 nan 8.280 nan 0.000 0.527 43 A N -0.291 122.680 122.820 0.252 0.000 1.969 43 A HA -0.164 4.019 4.320 -0.228 0.000 0.218 43 A C 2.032 179.712 177.584 0.160 0.000 1.169 43 A CA 1.531 53.681 52.037 0.189 0.000 0.635 43 A CB -0.708 18.399 19.000 0.178 0.000 0.810 43 A HN 0.465 nan 8.150 nan 0.000 0.445 44 M N -0.539 119.164 119.600 0.172 0.000 2.595 44 M HA 0.050 4.393 4.480 -0.228 0.000 0.248 44 M C -0.141 176.259 176.300 0.167 0.000 1.119 44 M CA 0.042 55.446 55.300 0.175 0.000 1.079 44 M CB -0.068 32.670 32.600 0.231 0.000 1.472 44 M HN 0.357 nan 8.290 nan 0.000 0.501 45 N N 0.807 119.604 118.700 0.161 0.000 2.727 45 N HA -0.211 4.392 4.740 -0.228 0.000 0.249 45 N C -0.634 174.944 175.510 0.112 0.000 1.048 45 N CA 0.605 53.731 53.050 0.127 0.000 0.714 45 N CB -1.769 36.769 38.487 0.086 0.000 0.959 45 N HN 0.325 nan 8.380 nan 0.000 0.544 46 F N 1.620 121.582 119.950 0.020 0.000 2.608 46 F HA 0.040 4.432 4.527 -0.225 0.000 0.380 46 F C 1.221 177.032 175.800 0.017 0.000 1.083 46 F CA -0.176 57.842 58.000 0.030 0.000 1.266 46 F CB 0.533 39.559 39.000 0.043 0.000 1.076 46 F HN 0.070 nan 8.300 nan 0.000 0.574 47 E N 8.234 128.021 120.200 -0.687 0.000 2.299 47 E HA 0.207 4.420 4.350 -0.228 0.000 0.272 47 E C -2.299 174.106 176.600 -0.326 0.000 1.043 47 E CA -1.810 54.340 56.400 -0.416 0.000 0.895 47 E CB 1.087 30.549 29.700 -0.396 0.000 1.011 47 E HN 0.308 nan 8.360 nan 0.000 0.432 48 P HA 0.120 nan 4.420 nan 0.000 0.245 48 P C -0.583 176.716 177.300 -0.002 0.000 1.199 48 P CA 0.149 63.284 63.100 0.058 0.000 0.807 48 P CB 0.458 32.205 31.700 0.077 0.000 1.002 49 R N 0.750 121.220 120.500 -0.049 0.000 2.438 49 R HA 0.538 4.741 4.340 -0.228 0.000 0.287 49 R C 0.178 176.413 176.300 -0.108 0.000 1.077 49 R CA -0.450 55.609 56.100 -0.068 0.000 1.034 49 R CB 0.529 30.796 30.300 -0.055 0.000 0.993 49 R HN -0.035 nan 8.270 nan 0.000 0.459 50 A N 2.670 125.358 122.820 -0.219 0.000 2.415 50 A HA 0.318 4.501 4.320 -0.228 0.000 0.309 50 A C 0.210 177.641 177.584 -0.254 0.000 1.356 50 A CA -0.278 51.450 52.037 -0.515 0.000 0.998 50 A CB 0.022 18.351 19.000 -1.118 0.000 1.145 50 A HN 0.801 nan 8.150 nan 0.000 0.545 51 T N -1.379 113.236 114.554 0.101 0.000 2.804 51 T HA 0.479 4.692 4.350 -0.228 0.000 0.290 51 T C 0.382 175.215 174.700 0.222 0.000 1.099 51 T CA 0.063 62.248 62.100 0.142 0.000 1.011 51 T CB 1.305 70.163 68.868 -0.016 0.000 1.291 51 T HN 0.404 nan 8.240 nan 0.000 0.523 52 D N -0.288 119.963 120.400 -0.248 0.000 2.378 52 D HA -0.045 4.458 4.640 -0.228 0.000 0.222 52 D C 1.203 177.439 176.300 -0.106 0.000 0.980 52 D CA 0.595 54.350 54.000 -0.408 0.000 0.907 52 D CB -0.258 39.947 40.800 -0.991 0.000 0.899 52 D HN 0.662 nan 8.370 nan 0.000 0.527 53 K N -0.079 120.288 120.400 -0.054 0.000 2.504 53 K HA -0.031 4.152 4.320 -0.228 0.000 0.195 53 K C 0.539 177.150 176.600 0.018 0.000 1.036 53 K CA 0.564 56.834 56.287 -0.027 0.000 0.984 53 K CB 0.226 32.703 32.500 -0.038 0.000 0.788 53 K HN 0.080 nan 8.250 nan 0.000 0.488 54 D N 0.463 120.915 120.400 0.087 0.000 2.363 54 D HA 0.019 4.522 4.640 -0.228 0.000 0.220 54 D C -0.096 176.237 176.300 0.054 0.000 0.994 54 D CA 0.691 54.749 54.000 0.097 0.000 0.890 54 D CB 0.161 41.094 40.800 0.221 0.000 0.906 54 D HN 0.078 nan 8.370 nan 0.000 0.530 55 I N 0.349 120.950 120.570 0.053 0.000 2.433 55 I HA 0.161 4.193 4.170 -0.228 0.000 0.292 55 I C 0.521 176.646 176.117 0.013 0.000 1.001 55 I CA -0.643 60.676 61.300 0.032 0.000 1.119 55 I CB 1.950 39.987 38.000 0.061 0.000 1.289 55 I HN -0.257 nan 8.210 nan 0.000 0.438 56 T N 1.919 116.473 114.554 0.000 0.000 2.943 56 T HA 0.866 5.079 4.350 -0.228 0.000 0.284 56 T C 0.522 175.217 174.700 -0.008 0.000 1.015 56 T CA 0.034 62.130 62.100 -0.007 0.000 1.042 56 T CB 1.555 70.415 68.868 -0.013 0.000 1.055 56 T HN 1.263 nan 8.240 nan 0.000 0.500 57 G N 1.506 110.300 108.800 -0.010 0.000 2.498 57 G HA2 -0.009 3.814 3.960 -0.228 0.000 0.245 57 G HA3 -0.009 3.814 3.960 -0.228 0.000 0.245 57 G C 0.053 174.951 174.900 -0.004 0.000 1.204 57 G CA 0.086 45.181 45.100 -0.009 0.000 0.933 57 G HN 1.988 nan 8.290 nan 0.000 0.574 58 T N -0.747 113.806 114.554 -0.002 0.000 2.859 58 T HA 0.701 4.914 4.350 -0.228 0.000 0.281 58 T C 0.618 175.328 174.700 0.017 0.000 1.005 58 T CA -0.560 61.543 62.100 0.006 0.000 1.025 58 T CB 1.401 70.270 68.868 0.002 0.000 0.977 58 T HN 0.847 nan 8.240 nan 0.000 0.458 59 L N 3.091 124.335 121.223 0.035 0.000 2.467 59 L HA 0.184 4.387 4.340 -0.228 0.000 0.270 59 L C 2.164 179.058 176.870 0.040 0.000 1.205 59 L CA -0.412 54.465 54.840 0.063 0.000 0.828 59 L CB 0.675 42.805 42.059 0.119 0.000 1.101 59 L HN 1.050 nan 8.230 nan 0.000 0.479 60 S N 0.700 116.418 115.700 0.031 0.000 2.423 60 S HA -0.104 4.229 4.470 -0.228 0.000 0.231 60 S C 0.818 175.427 174.600 0.016 0.000 1.014 60 S CA 0.774 58.978 58.200 0.007 0.000 0.965 60 S CB -0.080 63.111 63.200 -0.016 0.000 0.785 60 S HN 0.786 nan 8.310 nan 0.000 0.495 61 N N 1.175 119.898 118.700 0.038 0.000 2.710 61 N HA 0.305 4.908 4.740 -0.228 0.000 0.244 61 N C -2.794 172.764 175.510 0.081 0.000 1.321 61 N CA -1.603 51.472 53.050 0.042 0.000 0.758 61 N CB 1.719 40.220 38.487 0.025 0.000 1.284 61 N HN 0.082 nan 8.380 nan 0.000 0.530 62 P HA 0.037 nan 4.420 nan 0.000 0.247 62 P C 0.393 177.736 177.300 0.071 0.000 1.225 62 P CA 0.605 63.752 63.100 0.080 0.000 0.768 62 P CB 0.717 32.445 31.700 0.047 0.000 1.020 63 E N -0.302 119.937 120.200 0.065 0.000 2.127 63 E HA 0.091 4.304 4.350 -0.228 0.000 0.191 63 E C 0.433 177.076 176.600 0.071 0.000 0.964 63 E CA 0.675 57.108 56.400 0.054 0.000 0.832 63 E CB 0.441 30.163 29.700 0.037 0.000 0.790 63 E HN 0.109 nan 8.360 nan 0.000 0.465 64 V N 2.515 122.479 119.914 0.083 0.000 2.419 64 V HA 0.175 4.158 4.120 -0.228 0.000 0.287 64 V C -0.871 175.300 176.094 0.128 0.000 1.017 64 V CA -0.780 61.576 62.300 0.093 0.000 0.844 64 V CB 1.085 32.938 31.823 0.050 0.000 1.011 64 V HN 0.058 nan 8.190 nan 0.000 0.429 65 F N 5.430 125.396 119.950 0.027 0.000 2.502 65 F HA 0.377 4.766 4.527 -0.229 0.000 0.371 65 F C 0.523 176.356 175.800 0.055 0.000 1.083 65 F CA 0.175 58.198 58.000 0.039 0.000 1.174 65 F CB 0.414 39.443 39.000 0.049 0.000 1.096 65 F HN 0.524 nan 8.300 nan 0.000 0.545 66 N N 6.237 124.559 118.700 -0.630 0.000 2.524 66 N HA 0.008 4.611 4.740 -0.228 0.000 0.261 66 N C 0.461 175.524 175.510 -0.744 0.000 0.998 66 N CA -0.346 52.418 53.050 -0.477 0.000 0.915 66 N CB 0.434 38.788 38.487 -0.221 0.000 1.187 66 N HN 0.781 nan 8.380 nan 0.000 0.507 67 Y N 3.759 123.585 120.300 -0.789 0.000 2.114 67 Y HA -0.115 4.298 4.550 -0.228 0.000 0.282 67 Y C 2.036 177.803 175.900 -0.220 0.000 1.165 67 Y CA 2.660 60.449 58.100 -0.519 0.000 1.148 67 Y CB -0.314 38.063 38.460 -0.138 0.000 0.972 67 Y HN 0.624 nan 8.280 nan 0.000 0.504 68 G N -0.913 107.841 108.800 -0.077 0.000 2.421 68 G HA2 -0.239 3.584 3.960 -0.228 0.000 0.216 68 G HA3 -0.239 3.584 3.960 -0.228 0.000 0.216 68 G C 1.741 176.589 174.900 -0.088 0.000 1.171 68 G CA 1.394 46.467 45.100 -0.045 0.000 0.775 68 G HN 0.365 nan 8.290 nan 0.000 0.543 69 V N 0.797 120.649 119.914 -0.103 0.000 2.307 69 V HA -0.132 3.851 4.120 -0.228 0.000 0.245 69 V C 2.834 178.870 176.094 -0.096 0.000 1.045 69 V CA 2.007 64.274 62.300 -0.055 0.000 1.024 69 V CB -0.346 31.437 31.823 -0.067 0.000 0.651 69 V HN 0.334 nan 8.190 nan 0.000 0.449 70 E N 0.675 120.749 120.200 -0.210 0.000 2.085 70 E HA -0.208 4.005 4.350 -0.228 0.000 0.194 70 E C 2.390 178.900 176.600 -0.150 0.000 0.994 70 E CA 2.128 58.428 56.400 -0.167 0.000 0.801 70 E CB -0.645 28.954 29.700 -0.168 0.000 0.743 70 E HN 0.826 nan 8.360 nan 0.000 0.453 71 T N -1.943 112.446 114.554 -0.274 0.000 2.904 71 T HA -0.144 4.069 4.350 -0.228 0.000 0.267 71 T C 1.924 176.622 174.700 -0.004 0.000 1.059 71 T CA 1.391 63.367 62.100 -0.206 0.000 1.137 71 T CB -0.474 68.143 68.868 -0.417 0.000 0.879 71 T HN 0.339 nan 8.240 nan 0.000 0.467 72 H N 0.956 119.958 119.070 -0.114 0.000 2.321 72 H HA -0.069 4.350 4.556 -0.228 0.000 0.300 72 H C 2.396 177.726 175.328 0.004 0.000 1.087 72 H CA 1.322 57.335 56.048 -0.058 0.000 1.319 72 H CB 0.090 29.805 29.762 -0.079 0.000 1.379 72 H HN 0.273 nan 8.280 nan 0.000 0.501 73 E N 0.529 120.696 120.200 -0.055 0.000 2.058 73 E HA -0.162 4.051 4.350 -0.228 0.000 0.194 73 E C 2.383 178.951 176.600 -0.053 0.000 0.997 73 E CA 0.939 57.265 56.400 -0.124 0.000 0.801 73 E CB -0.353 29.290 29.700 -0.096 0.000 0.746 73 E HN 0.582 nan 8.360 nan 0.000 0.450 74 A N 0.517 123.326 122.820 -0.017 0.000 1.933 74 A HA -0.216 3.967 4.320 -0.228 0.000 0.218 74 A C 2.104 179.689 177.584 0.002 0.000 1.175 74 A CA 1.501 53.530 52.037 -0.013 0.000 0.628 74 A CB -0.813 18.182 19.000 -0.010 0.000 0.814 74 A HN 0.369 nan 8.150 nan 0.000 0.444 75 Y N 0.784 121.062 120.300 -0.037 0.000 2.145 75 Y HA -0.192 4.221 4.550 -0.228 0.000 0.286 75 Y C 2.204 178.095 175.900 -0.016 0.000 1.145 75 Y CA 2.274 60.366 58.100 -0.014 0.000 1.148 75 Y CB -0.208 38.273 38.460 0.036 0.000 0.981 75 Y HN 0.259 nan 8.280 nan 0.000 0.507 76 K N -0.613 119.777 120.400 -0.017 0.000 2.148 76 K HA -0.142 4.040 4.320 -0.228 0.000 0.204 76 K C 1.369 177.879 176.600 -0.150 0.000 1.050 76 K CA 1.195 57.421 56.287 -0.101 0.000 0.942 76 K CB -0.030 32.425 32.500 -0.075 0.000 0.724 76 K HN 0.351 nan 8.250 nan 0.000 0.446 77 Q N 0.370 120.094 119.800 -0.126 0.000 2.246 77 Q HA 0.118 4.321 4.340 -0.228 0.000 0.202 77 Q C -0.493 175.437 176.000 -0.117 0.000 0.883 77 Q CA 0.036 55.775 55.803 -0.107 0.000 0.952 77 Q CB 0.575 29.268 28.738 -0.075 0.000 1.078 77 Q HN 0.200 nan 8.270 nan 0.000 0.493 78 R N -0.395 120.000 120.500 -0.175 0.000 3.416 78 R HA -0.134 4.069 4.340 -0.228 0.000 0.263 78 R C 0.083 176.324 176.300 -0.099 0.000 1.053 78 R CA 0.712 56.712 56.100 -0.166 0.000 0.705 78 R CB -2.636 27.578 30.300 -0.142 0.000 1.124 78 R HN -0.017 nan 8.270 nan 0.000 0.444 79 S N 0.047 115.700 115.700 -0.077 0.000 2.664 79 S HA 0.268 4.601 4.470 -0.228 0.000 0.245 79 S C 0.369 174.952 174.600 -0.028 0.000 1.019 79 S CA -0.455 57.718 58.200 -0.046 0.000 0.996 79 S CB 0.440 63.619 63.200 -0.036 0.000 0.878 79 S HN 0.198 nan 8.310 nan 0.000 0.493 80 L N 1.825 123.032 121.223 -0.027 0.000 2.439 80 L HA 0.541 4.744 4.340 -0.228 0.000 0.261 80 L C 0.827 177.691 176.870 -0.011 0.000 1.153 80 L CA -0.774 54.061 54.840 -0.007 0.000 0.808 80 L CB 0.422 42.487 42.059 0.011 0.000 1.126 80 L HN 0.200 nan 8.230 nan 0.000 0.460 81 A N 0.955 123.774 122.820 -0.003 0.000 2.520 81 A HA 0.103 4.286 4.320 -0.228 0.000 0.235 81 A C 1.282 178.860 177.584 -0.010 0.000 1.065 81 A CA 0.396 52.428 52.037 -0.008 0.000 0.764 81 A CB 0.209 19.203 19.000 -0.010 0.000 1.002 81 A HN 0.923 nan 8.150 nan 0.000 0.502 82 S N 0.688 116.384 115.700 -0.008 0.000 2.423 82 S HA -0.187 4.146 4.470 -0.228 0.000 0.231 82 S C 1.245 175.856 174.600 0.018 0.000 1.014 82 S CA 1.372 59.572 58.200 0.001 0.000 0.965 82 S CB -0.462 62.741 63.200 0.004 0.000 0.785 82 S HN 0.862 nan 8.310 nan 0.000 0.495 83 D N 2.185 122.595 120.400 0.016 0.000 2.144 83 D HA -0.105 4.398 4.640 -0.228 0.000 0.200 83 D C 1.887 178.250 176.300 0.105 0.000 0.978 83 D CA 0.943 54.980 54.000 0.061 0.000 0.833 83 D CB -0.663 40.129 40.800 -0.013 0.000 0.961 83 D HN 0.545 nan 8.370 nan 0.000 0.470 84 I N 1.196 121.789 120.570 0.039 0.000 2.202 84 I HA -0.215 3.818 4.170 -0.228 0.000 0.242 84 I C 2.638 178.719 176.117 -0.060 0.000 1.091 84 I CA 1.761 63.064 61.300 0.004 0.000 1.368 84 I CB -0.564 37.428 38.000 -0.012 0.000 1.058 84 I HN 0.170 nan 8.210 nan 0.000 0.410 85 T N -2.436 112.092 114.554 -0.043 0.000 2.915 85 T HA -0.143 4.070 4.350 -0.228 0.000 0.269 85 T C 1.492 176.166 174.700 -0.043 0.000 1.071 85 T CA 1.195 63.254 62.100 -0.068 0.000 1.132 85 T CB -0.370 68.471 68.868 -0.047 0.000 0.878 85 T HN 0.175 nan 8.240 nan 0.000 0.479 86 D N 1.324 121.729 120.400 0.009 0.000 2.117 86 D HA -0.062 4.441 4.640 -0.228 0.000 0.197 86 D C 2.361 178.697 176.300 0.059 0.000 0.987 86 D CA 0.955 54.982 54.000 0.044 0.000 0.829 86 D CB -0.167 40.681 40.800 0.081 0.000 0.961 86 D HN 0.409 nan 8.370 nan 0.000 0.460 87 E N 0.709 120.945 120.200 0.059 0.000 2.106 87 E HA -0.117 4.096 4.350 -0.228 0.000 0.192 87 E C 2.140 178.734 176.600 -0.010 0.000 0.984 87 E CA 0.549 57.000 56.400 0.086 0.000 0.806 87 E CB -0.273 29.439 29.700 0.020 0.000 0.750 87 E HN 0.494 nan 8.360 nan 0.000 0.458 88 Q N 0.540 120.210 119.800 -0.217 0.000 2.124 88 Q HA -0.145 4.058 4.340 -0.228 0.000 0.202 88 Q C 2.199 178.142 176.000 -0.095 0.000 0.977 88 Q CA 1.299 56.815 55.803 -0.478 0.000 0.850 88 Q CB -0.130 28.037 28.738 -0.952 0.000 0.901 88 Q HN 0.128 nan 8.270 nan 0.000 0.429 89 K N 1.323 121.715 120.400 -0.013 0.000 2.057 89 K HA -0.159 4.024 4.320 -0.228 0.000 0.206 89 K C 1.758 178.432 176.600 0.123 0.000 1.050 89 K CA 1.173 57.503 56.287 0.073 0.000 0.935 89 K CB 0.151 32.682 32.500 0.051 0.000 0.715 89 K HN 0.019 nan 8.250 nan 0.000 0.439 90 K N 0.171 120.649 120.400 0.130 0.000 2.057 90 K HA -0.104 4.079 4.320 -0.228 0.000 0.207 90 K C 2.005 178.734 176.600 0.216 0.000 1.049 90 K CA 1.425 57.807 56.287 0.159 0.000 0.931 90 K CB -0.022 32.579 32.500 0.169 0.000 0.714 90 K HN -0.018 nan 8.250 nan 0.000 0.440 91 V N 1.296 121.387 119.914 0.295 0.000 2.358 91 V HA -0.210 3.773 4.120 -0.228 0.000 0.246 91 V C 2.406 178.711 176.094 0.352 0.000 1.047 91 V CA 1.591 64.133 62.300 0.402 0.000 1.035 91 V CB -0.469 31.704 31.823 0.584 0.000 0.658 91 V HN 0.307 nan 8.190 nan 0.000 0.452 92 R N 0.330 121.056 120.500 0.376 0.000 2.091 92 R HA -0.210 3.992 4.340 -0.228 0.000 0.238 92 R C 2.126 178.531 176.300 0.174 0.000 1.136 92 R CA 2.082 58.353 56.100 0.285 0.000 0.959 92 R CB -0.165 30.325 30.300 0.317 0.000 0.856 92 R HN 0.627 nan 8.270 nan 0.000 0.437 93 E N -0.109 120.186 120.200 0.159 0.000 2.371 93 E HA 0.046 4.259 4.350 -0.228 0.000 0.194 93 E C 0.146 176.815 176.600 0.115 0.000 1.012 93 E CA 0.220 56.689 56.400 0.114 0.000 0.860 93 E CB 0.268 30.024 29.700 0.094 0.000 0.811 93 E HN 0.355 nan 8.360 nan 0.000 0.502 94 A N 1.427 124.339 122.820 0.153 0.000 2.371 94 A HA 0.039 4.221 4.320 -0.228 0.000 0.257 94 A C 0.418 178.108 177.584 0.176 0.000 1.089 94 A CA -0.263 51.872 52.037 0.162 0.000 0.794 94 A CB 0.440 19.554 19.000 0.190 0.000 1.029 94 A HN -0.012 nan 8.150 nan 0.000 0.488 95 D N -0.166 120.346 120.400 0.186 0.000 2.355 95 D HA 0.137 4.640 4.640 -0.228 0.000 0.206 95 D C -0.253 176.234 176.300 0.310 0.000 1.010 95 D CA 0.775 54.906 54.000 0.217 0.000 0.875 95 D CB 0.439 41.343 40.800 0.173 0.000 0.966 95 D HN 0.347 nan 8.370 nan 0.000 0.512 96 L N 0.648 122.051 121.223 0.300 0.000 2.455 96 L HA 0.377 4.580 4.340 -0.228 0.000 0.264 96 L C -1.662 175.272 176.870 0.108 0.000 0.968 96 L CA -0.718 54.248 54.840 0.210 0.000 0.827 96 L CB 2.476 44.617 42.059 0.137 0.000 1.317 96 L HN -0.358 nan 8.230 nan 0.000 0.407 97 V N 6.261 126.183 119.914 0.013 0.000 2.407 97 V HA 0.508 4.491 4.120 -0.228 0.000 0.291 97 V C -0.047 175.841 176.094 -0.343 0.000 1.018 97 V CA -0.349 61.833 62.300 -0.196 0.000 0.842 97 V CB 1.445 33.133 31.823 -0.225 0.000 0.996 97 V HN 0.625 nan 8.190 nan 0.000 0.426 98 I N 5.110 125.473 120.570 -0.344 0.000 2.336 98 I HA 0.455 4.488 4.170 -0.228 0.000 0.292 98 I C -0.850 175.017 176.117 -0.417 0.000 0.991 98 I CA -0.225 60.949 61.300 -0.210 0.000 1.227 98 I CB 1.327 39.321 38.000 -0.010 0.000 1.366 98 I HN 0.416 nan 8.210 nan 0.000 0.466 99 F N 4.569 124.506 119.950 -0.021 0.000 2.404 99 F HA 0.386 4.771 4.527 -0.235 0.000 0.354 99 F C 0.285 176.170 175.800 0.142 0.000 1.122 99 F CA -0.617 57.397 58.000 0.023 0.000 1.080 99 F CB 1.323 40.356 39.000 0.054 0.000 1.131 99 F HN 0.366 nan 8.300 nan 0.000 0.471 100 Q N 5.800 125.758 119.800 0.263 0.000 2.348 100 Q HA 0.627 4.830 4.340 -0.228 0.000 0.265 100 Q C -1.523 174.626 176.000 0.249 0.000 0.998 100 Q CA -0.529 55.362 55.803 0.147 0.000 0.831 100 Q CB 0.835 29.672 28.738 0.166 0.000 1.251 100 Q HN 0.517 nan 8.270 nan 0.000 0.456 101 F N 1.578 121.497 119.950 -0.052 0.000 2.719 101 F HA 0.795 5.189 4.527 -0.222 0.000 0.309 101 F C -2.965 172.781 175.800 -0.089 0.000 1.138 101 F CA -2.265 55.679 58.000 -0.093 0.000 0.943 101 F CB 1.139 40.050 39.000 -0.149 0.000 1.304 101 F HN 0.274 nan 8.300 nan 0.000 0.445 102 P HA 0.259 nan 4.420 nan 0.000 0.284 102 P C -0.929 176.416 177.300 0.074 0.000 1.253 102 P CA -0.222 62.887 63.100 0.014 0.000 0.800 102 P CB 2.138 33.922 31.700 0.141 0.000 0.961 103 L N 4.553 125.770 121.223 -0.010 0.000 2.477 103 L HA 0.157 4.360 4.340 -0.228 0.000 0.272 103 L C -0.792 176.141 176.870 0.105 0.000 1.157 103 L CA 0.357 55.196 54.840 -0.003 0.000 0.889 103 L CB -0.884 40.997 42.059 -0.296 0.000 1.158 103 L HN 0.231 nan 8.230 nan 0.000 0.473 104 Y N 4.804 125.033 120.300 -0.118 0.000 2.326 104 Y HA 0.248 4.659 4.550 -0.231 0.000 0.331 104 Y C -0.587 175.268 175.900 -0.075 0.000 0.962 104 Y CA -1.565 56.412 58.100 -0.204 0.000 1.167 104 Y CB 0.625 39.050 38.460 -0.059 0.000 1.148 104 Y HN 0.678 nan 8.280 nan 0.000 0.463 105 W N 4.922 126.217 121.300 -0.009 0.000 5.963 105 W HA -0.292 4.237 4.660 -0.218 0.000 0.400 105 W C 0.110 176.750 176.519 0.202 0.000 1.530 105 W CA 0.191 57.573 57.345 0.062 0.000 1.004 105 W CB -2.134 27.400 29.460 0.124 0.000 2.706 105 W HN 0.671 nan 8.180 nan 0.000 1.495 106 F N -1.549 118.491 119.950 0.150 0.000 3.100 106 F HA -0.375 4.019 4.527 -0.221 0.000 0.284 106 F C 1.098 176.906 175.800 0.012 0.000 0.875 106 F CA 1.558 59.528 58.000 -0.050 0.000 1.039 106 F CB -1.914 37.175 39.000 0.148 0.000 1.111 106 F HN 0.147 nan 8.300 nan 0.000 0.575 107 S N -1.349 114.461 115.700 0.182 0.000 2.973 107 S HA 0.836 5.169 4.470 -0.228 0.000 0.317 107 S C -0.381 174.272 174.600 0.089 0.000 1.196 107 S CA -0.224 58.086 58.200 0.183 0.000 0.894 107 S CB 1.079 64.400 63.200 0.201 0.000 1.292 107 S HN 0.600 nan 8.310 nan 0.000 0.614 108 V N 0.878 120.726 119.914 -0.110 0.000 2.785 108 V HA 0.660 4.643 4.120 -0.228 0.000 0.300 108 V C -2.718 173.256 176.094 -0.201 0.000 1.062 108 V CA -2.055 60.006 62.300 -0.399 0.000 1.029 108 V CB 0.028 31.433 31.823 -0.696 0.000 1.024 108 V HN 0.673 nan 8.190 nan 0.000 0.477 109 P HA 0.169 nan 4.420 nan 0.000 0.267 109 P C 0.793 178.035 177.300 -0.096 0.000 1.200 109 P CA 0.589 63.512 63.100 -0.296 0.000 0.772 109 P CB 0.679 32.009 31.700 -0.618 0.000 0.855 110 A N 3.340 126.198 122.820 0.063 0.000 1.948 110 A HA -0.226 3.957 4.320 -0.228 0.000 0.220 110 A C 2.035 179.623 177.584 0.007 0.000 1.177 110 A CA 1.628 53.697 52.037 0.055 0.000 0.636 110 A CB -1.543 17.522 19.000 0.108 0.000 0.815 110 A HN 0.675 nan 8.150 nan 0.000 0.449 111 I N -1.176 119.358 120.570 -0.061 0.000 2.286 111 I HA -0.211 3.822 4.170 -0.228 0.000 0.248 111 I C 2.196 178.284 176.117 -0.049 0.000 1.115 111 I CA 1.446 62.693 61.300 -0.087 0.000 1.392 111 I CB 0.014 37.777 38.000 -0.394 0.000 1.065 111 I HN 0.396 nan 8.210 nan 0.000 0.418 112 L N 0.905 122.028 121.223 -0.166 0.000 2.131 112 L HA -0.124 4.079 4.340 -0.228 0.000 0.206 112 L C 2.264 179.109 176.870 -0.041 0.000 1.087 112 L CA 1.724 56.464 54.840 -0.166 0.000 0.767 112 L CB -0.828 41.026 42.059 -0.342 0.000 0.917 112 L HN 0.039 nan 8.230 nan 0.000 0.441 113 K N 0.180 120.543 120.400 -0.062 0.000 2.103 113 K HA -0.061 4.122 4.320 -0.228 0.000 0.207 113 K C 1.993 178.644 176.600 0.085 0.000 1.048 113 K CA 1.656 57.936 56.287 -0.011 0.000 0.930 113 K CB -1.085 31.410 32.500 -0.010 0.000 0.716 113 K HN 0.397 nan 8.250 nan 0.000 0.444 114 G N -0.647 108.233 108.800 0.133 0.000 2.408 114 G HA2 -0.263 3.560 3.960 -0.228 0.000 0.217 114 G HA3 -0.263 3.560 3.960 -0.228 0.000 0.217 114 G C 1.521 176.651 174.900 0.383 0.000 1.150 114 G CA 0.682 45.910 45.100 0.214 0.000 0.776 114 G HN 0.545 nan 8.290 nan 0.000 0.542 115 W N 1.012 122.417 121.300 0.174 0.000 2.358 115 W HA -0.110 4.423 4.660 -0.212 0.000 0.303 115 W C 2.562 179.136 176.519 0.092 0.000 1.208 115 W CA 1.688 59.055 57.345 0.036 0.000 1.274 115 W CB 0.039 29.286 29.460 -0.355 0.000 1.138 115 W HN 0.045 nan 8.180 nan 0.000 0.515 116 M N 0.400 120.265 119.600 0.441 0.000 2.080 116 M HA -0.209 4.134 4.480 -0.228 0.000 0.260 116 M C 1.520 177.893 176.300 0.121 0.000 1.068 116 M CA 1.890 57.361 55.300 0.285 0.000 1.109 116 M CB -1.762 30.928 32.600 0.151 0.000 1.342 116 M HN -0.016 nan 8.290 nan 0.000 0.405 117 D N -0.123 120.341 120.400 0.106 0.000 2.144 117 D HA -0.104 4.399 4.640 -0.228 0.000 0.199 117 D C 2.220 178.600 176.300 0.133 0.000 0.984 117 D CA 1.158 55.207 54.000 0.081 0.000 0.834 117 D CB -0.165 40.648 40.800 0.021 0.000 0.955 117 D HN 0.400 nan 8.370 nan 0.000 0.465 118 R N -0.213 120.361 120.500 0.125 0.000 2.156 118 R HA 0.121 4.324 4.340 -0.228 0.000 0.207 118 R C 2.226 178.544 176.300 0.030 0.000 1.040 118 R CA 0.158 56.354 56.100 0.159 0.000 1.013 118 R CB 0.260 30.661 30.300 0.170 0.000 0.931 118 R HN 0.029 nan 8.270 nan 0.000 0.465 119 V N 1.373 121.187 119.914 -0.167 0.000 2.535 119 V HA -0.025 3.958 4.120 -0.228 0.000 0.246 119 V C 1.264 177.257 176.094 -0.168 0.000 1.045 119 V CA 1.012 63.084 62.300 -0.380 0.000 1.058 119 V CB -0.089 31.085 31.823 -1.082 0.000 0.689 119 V HN 0.210 nan 8.190 nan 0.000 0.461 120 L N 2.446 123.657 121.223 -0.020 0.000 2.583 120 L HA 0.199 4.402 4.340 -0.228 0.000 0.239 120 L C 0.514 177.535 176.870 0.251 0.000 1.347 120 L CA -0.519 54.448 54.840 0.213 0.000 1.246 120 L CB -0.590 41.618 42.059 0.249 0.000 1.496 120 L HN 0.489 nan 8.230 nan 0.000 0.413 121 C N -0.902 118.476 119.300 0.130 0.000 2.422 121 C HA 0.363 4.686 4.460 -0.228 0.000 0.364 121 C C 0.650 175.433 174.990 -0.344 0.000 1.251 121 C CA -0.976 58.052 59.018 0.016 0.000 2.441 121 C CB 0.926 28.645 27.740 -0.034 0.000 2.393 121 C HN 0.711 nan 8.230 nan 0.000 0.606 122 Q N 0.776 120.223 119.800 -0.588 0.000 2.330 122 Q HA 0.412 4.614 4.340 -0.228 0.000 0.279 122 Q C 1.357 176.888 176.000 -0.781 0.000 1.024 122 Q CA 1.565 56.604 55.803 -1.273 0.000 0.900 122 Q CB 0.291 28.408 28.738 -1.034 0.000 1.221 122 Q HN 1.600 nan 8.270 nan 0.000 0.396 123 G N 3.116 111.463 108.800 -0.756 0.000 2.358 123 G HA2 -0.350 3.473 3.960 -0.228 0.000 0.224 123 G HA3 -0.350 3.473 3.960 -0.228 0.000 0.224 123 G C 0.247 174.789 174.900 -0.596 0.000 1.073 123 G CA 0.344 45.232 45.100 -0.353 0.000 0.635 123 G HN 0.674 nan 8.290 nan 0.000 0.509 124 F N 1.977 121.316 119.950 -1.018 0.000 2.222 124 F HA 0.639 5.028 4.527 -0.230 0.000 0.285 124 F C 2.472 178.032 175.800 -0.399 0.000 1.068 124 F CA 2.161 59.646 58.000 -0.859 0.000 1.265 124 F CB -0.276 38.205 39.000 -0.866 0.000 1.087 124 F HN 0.363 nan 8.300 nan 0.000 0.511 125 A N -0.809 121.693 122.820 -0.529 0.000 2.115 125 A HA 0.334 4.517 4.320 -0.228 0.000 0.211 125 A C -0.253 177.268 177.584 -0.104 0.000 1.169 125 A CA 0.657 52.486 52.037 -0.347 0.000 0.787 125 A CB -0.623 18.423 19.000 0.077 0.000 0.858 125 A HN 0.499 nan 8.150 nan 0.000 0.474 126 F N -3.864 115.969 119.950 -0.194 0.000 2.741 126 F HA 0.787 5.177 4.527 -0.229 0.000 0.311 126 F C -1.529 174.190 175.800 -0.137 0.000 1.149 126 F CA -1.297 56.615 58.000 -0.146 0.000 0.930 126 F CB 0.654 39.633 39.000 -0.035 0.000 1.312 126 F HN -0.097 nan 8.300 nan 0.000 0.450 127 D N 0.083 120.469 120.400 -0.025 0.000 2.865 127 D HA 0.468 4.971 4.640 -0.228 0.000 0.343 127 D C -1.625 174.766 176.300 0.152 0.000 1.372 127 D CA -0.385 53.561 54.000 -0.091 0.000 0.862 127 D CB 2.444 43.156 40.800 -0.147 0.000 1.425 127 D HN 0.643 nan 8.370 nan 0.000 0.501 128 I N 2.246 122.883 120.570 0.111 0.000 2.315 128 I HA 0.296 4.329 4.170 -0.228 0.000 0.291 128 I C -1.327 174.858 176.117 0.112 0.000 1.006 128 I CA -1.099 60.309 61.300 0.180 0.000 1.265 128 I CB 1.506 39.582 38.000 0.126 0.000 1.387 128 I HN 0.159 nan 8.210 nan 0.000 0.475 129 P HA 0.186 nan 4.420 nan 0.000 0.269 129 P C 0.466 177.732 177.300 -0.056 0.000 1.478 129 P CA -0.041 63.123 63.100 0.107 0.000 1.045 129 P CB 0.571 32.269 31.700 -0.002 0.000 1.512 130 G N 1.481 110.290 108.800 0.015 0.000 2.821 130 G HA2 0.406 4.229 3.960 -0.228 0.000 0.289 130 G HA3 0.406 4.229 3.960 -0.228 0.000 0.289 130 G C -0.528 174.338 174.900 -0.056 0.000 0.771 130 G CA -0.234 44.815 45.100 -0.085 0.000 1.908 130 G HN 0.310 nan 8.290 nan 0.000 0.539 131 F N 0.653 120.407 119.950 -0.327 0.000 2.686 131 F HA 0.720 5.110 4.527 -0.229 0.000 0.311 131 F C 0.080 175.565 175.800 -0.525 0.000 1.128 131 F CA -2.136 55.437 58.000 -0.711 0.000 0.946 131 F CB 0.828 39.077 39.000 -1.251 0.000 1.336 131 F HN 0.293 nan 8.300 nan 0.000 0.457 132 Y N -0.258 119.765 120.300 -0.462 0.000 2.877 132 Y HA -0.369 4.044 4.550 -0.229 0.000 0.467 132 Y C 1.867 177.658 175.900 -0.182 0.000 1.184 132 Y CA 1.478 59.317 58.100 -0.435 0.000 2.567 132 Y CB -1.818 36.371 38.460 -0.452 0.000 1.217 132 Y HN 0.764 nan 8.280 nan 0.000 0.629 133 D N -0.097 120.368 120.400 0.108 0.000 2.190 133 D HA -0.084 4.419 4.640 -0.228 0.000 0.200 133 D C 1.753 178.031 176.300 -0.037 0.000 0.992 133 D CA 1.902 55.959 54.000 0.096 0.000 0.854 133 D CB -0.530 40.312 40.800 0.071 0.000 0.936 133 D HN 0.418 nan 8.370 nan 0.000 0.462 134 S N -0.623 114.985 115.700 -0.153 0.000 2.614 134 S HA 0.309 4.642 4.470 -0.228 0.000 0.230 134 S C 1.126 175.618 174.600 -0.179 0.000 0.952 134 S CA -0.332 57.765 58.200 -0.170 0.000 0.949 134 S CB 0.132 63.199 63.200 -0.221 0.000 0.786 134 S HN 0.159 nan 8.310 nan 0.000 0.478 135 G N 1.312 110.007 108.800 -0.174 0.000 2.474 135 G HA2 0.267 4.090 3.960 -0.228 0.000 0.233 135 G HA3 0.267 4.090 3.960 -0.228 0.000 0.233 135 G C 0.706 175.500 174.900 -0.177 0.000 1.278 135 G CA -0.508 44.487 45.100 -0.174 0.000 0.861 135 G HN 0.446 nan 8.290 nan 0.000 0.567 136 L N 0.930 122.034 121.223 -0.199 0.000 2.362 136 L HA 0.002 4.205 4.340 -0.228 0.000 0.219 136 L C 1.887 178.564 176.870 -0.322 0.000 1.134 136 L CA 0.610 55.300 54.840 -0.251 0.000 0.807 136 L CB -0.284 41.594 42.059 -0.302 0.000 0.927 136 L HN 0.435 nan 8.230 nan 0.000 0.447 137 L N 0.518 121.502 121.223 -0.399 0.000 2.728 137 L HA 0.102 4.305 4.340 -0.228 0.000 0.235 137 L C 0.843 177.482 176.870 -0.385 0.000 1.197 137 L CA -0.368 54.164 54.840 -0.513 0.000 0.992 137 L CB -0.478 41.022 42.059 -0.930 0.000 1.263 137 L HN 0.361 nan 8.230 nan 0.000 0.484 138 Q N -0.067 119.598 119.800 -0.225 0.000 2.395 138 Q HA 0.297 4.500 4.340 -0.228 0.000 0.271 138 Q C 0.999 176.953 176.000 -0.076 0.000 1.026 138 Q CA 0.514 56.247 55.803 -0.117 0.000 0.900 138 Q CB 0.551 29.241 28.738 -0.081 0.000 1.266 138 Q HN 0.274 nan 8.270 nan 0.000 0.430 139 G N 1.341 110.132 108.800 -0.016 0.000 2.213 139 G HA2 -0.247 3.576 3.960 -0.228 0.000 0.236 139 G HA3 -0.247 3.576 3.960 -0.228 0.000 0.236 139 G C -0.200 174.738 174.900 0.063 0.000 0.991 139 G CA 0.150 45.259 45.100 0.016 0.000 0.629 139 G HN 0.543 nan 8.290 nan 0.000 0.517 140 K N 0.095 120.539 120.400 0.073 0.000 2.118 140 K HA 0.753 4.936 4.320 -0.228 0.000 0.254 140 K C 0.043 176.855 176.600 0.355 0.000 0.961 140 K CA -0.709 55.701 56.287 0.205 0.000 0.876 140 K CB 1.717 34.331 32.500 0.190 0.000 1.077 140 K HN 0.159 nan 8.250 nan 0.000 0.440 141 L N 1.386 122.815 121.223 0.345 0.000 2.344 141 L HA 0.666 4.869 4.340 -0.228 0.000 0.272 141 L C -0.317 176.669 176.870 0.193 0.000 1.035 141 L CA -0.730 54.261 54.840 0.252 0.000 0.807 141 L CB 1.739 43.882 42.059 0.140 0.000 1.237 141 L HN 0.712 nan 8.230 nan 0.000 0.442 142 A N 3.187 126.022 122.820 0.025 0.000 2.475 142 A HA 0.866 5.049 4.320 -0.228 0.000 0.301 142 A C -1.526 176.033 177.584 -0.041 0.000 1.059 142 A CA -0.469 51.466 52.037 -0.170 0.000 0.710 142 A CB 1.941 20.564 19.000 -0.629 0.000 1.288 142 A HN 0.672 nan 8.150 nan 0.000 0.408 143 L N 2.069 123.312 121.223 0.032 0.000 2.493 143 L HA 0.593 4.796 4.340 -0.228 0.000 0.265 143 L C -1.843 175.127 176.870 0.167 0.000 0.954 143 L CA -0.687 54.196 54.840 0.071 0.000 0.844 143 L CB 1.594 43.689 42.059 0.060 0.000 1.302 143 L HN 0.713 nan 8.230 nan 0.000 0.405 144 L N 3.802 125.104 121.223 0.132 0.000 2.264 144 L HA 0.413 4.616 4.340 -0.228 0.000 0.289 144 L C 0.133 176.955 176.870 -0.080 0.000 1.044 144 L CA -0.165 54.771 54.840 0.160 0.000 0.807 144 L CB 1.587 43.762 42.059 0.193 0.000 1.192 144 L HN 0.576 nan 8.230 nan 0.000 0.425 145 S N 3.695 119.262 115.700 -0.222 0.000 2.532 145 S HA 0.592 4.925 4.470 -0.228 0.000 0.318 145 S C -0.536 173.658 174.600 -0.676 0.000 1.083 145 S CA -0.562 57.320 58.200 -0.530 0.000 1.131 145 S CB 0.512 63.259 63.200 -0.755 0.000 0.973 145 S HN 0.298 nan 8.310 nan 0.000 0.468 146 V N 4.379 123.883 119.914 -0.684 0.000 2.581 146 V HA 0.693 4.676 4.120 -0.228 0.000 0.303 146 V C 0.447 176.230 176.094 -0.517 0.000 1.041 146 V CA -0.872 60.935 62.300 -0.821 0.000 0.907 146 V CB 1.896 33.323 31.823 -0.660 0.000 0.994 146 V HN 0.886 nan 8.190 nan 0.000 0.442 147 T N -0.161 114.154 114.554 -0.398 0.000 2.888 147 T HA 0.813 5.026 4.350 -0.228 0.000 0.284 147 T C -0.214 174.364 174.700 -0.204 0.000 1.017 147 T CA -0.428 61.546 62.100 -0.210 0.000 1.022 147 T CB 1.841 70.700 68.868 -0.016 0.000 1.013 147 T HN 0.958 nan 8.240 nan 0.000 0.465 148 T N -1.514 112.945 114.554 -0.158 0.000 2.916 148 T HA 0.697 4.910 4.350 -0.228 0.000 0.292 148 T C 1.161 175.854 174.700 -0.011 0.000 1.064 148 T CA -0.334 61.707 62.100 -0.098 0.000 1.011 148 T CB 1.512 70.355 68.868 -0.041 0.000 1.152 148 T HN 0.771 nan 8.240 nan 0.000 0.510 149 G N -0.112 108.685 108.800 -0.005 0.000 2.510 149 G HA2 0.436 4.259 3.960 -0.228 0.000 0.212 149 G HA3 0.436 4.259 3.960 -0.228 0.000 0.212 149 G C 0.776 175.723 174.900 0.079 0.000 1.151 149 G CA 0.033 45.130 45.100 -0.006 0.000 0.817 149 G HN 1.099 nan 8.290 nan 0.000 0.534 150 G N 0.620 109.542 108.800 0.203 0.000 2.467 150 G HA2 0.418 4.241 3.960 -0.228 0.000 0.257 150 G HA3 0.418 4.241 3.960 -0.228 0.000 0.257 150 G C 0.503 175.625 174.900 0.370 0.000 1.227 150 G CA 0.471 45.736 45.100 0.274 0.000 0.835 150 G HN 0.422 nan 8.290 nan 0.000 0.556 151 T N -1.086 113.579 114.554 0.186 0.000 2.828 151 T HA 0.435 4.648 4.350 -0.228 0.000 0.290 151 T C 1.778 176.463 174.700 -0.025 0.000 1.019 151 T CA 0.265 62.424 62.100 0.099 0.000 1.031 151 T CB 1.406 70.275 68.868 0.000 0.000 1.001 151 T HN 0.857 nan 8.240 nan 0.000 0.531 152 A N 0.394 122.957 122.820 -0.428 0.000 1.940 152 A HA -0.085 4.098 4.320 -0.228 0.000 0.219 152 A C 2.269 179.619 177.584 -0.390 0.000 1.176 152 A CA 1.974 53.407 52.037 -1.007 0.000 0.631 152 A CB -1.188 17.216 19.000 -0.994 0.000 0.814 152 A HN 0.991 nan 8.150 nan 0.000 0.446 153 E N -0.388 119.686 120.200 -0.211 0.000 2.110 153 E HA -0.135 4.078 4.350 -0.228 0.000 0.193 153 E C 1.971 178.520 176.600 -0.085 0.000 0.988 153 E CA 1.486 57.814 56.400 -0.121 0.000 0.804 153 E CB -0.296 29.352 29.700 -0.086 0.000 0.745 153 E HN 0.668 nan 8.360 nan 0.000 0.458 154 M N -0.928 118.621 119.600 -0.084 0.000 2.296 154 M HA -0.122 4.221 4.480 -0.228 0.000 0.265 154 M C 0.437 176.625 176.300 -0.187 0.000 1.064 154 M CA 0.952 56.172 55.300 -0.132 0.000 1.109 154 M CB 0.085 32.584 32.600 -0.170 0.000 1.396 154 M HN 0.079 nan 8.290 nan 0.000 0.430 155 Y N 1.001 121.326 120.300 0.041 0.000 2.933 155 Y HA 0.145 4.560 4.550 -0.225 0.000 0.380 155 Y C 0.835 176.734 175.900 -0.002 0.000 1.056 155 Y CA -0.501 57.672 58.100 0.120 0.000 1.704 155 Y CB -0.650 38.001 38.460 0.319 0.000 1.558 155 Y HN 0.064 nan 8.280 nan 0.000 0.501 156 T N -4.048 110.529 114.554 0.037 0.000 2.940 156 T HA 0.279 4.492 4.350 -0.228 0.000 0.288 156 T C 1.217 175.899 174.700 -0.031 0.000 1.033 156 T CA -1.071 61.015 62.100 -0.023 0.000 1.033 156 T CB 1.865 70.706 68.868 -0.045 0.000 1.079 156 T HN -0.036 nan 8.240 nan 0.000 0.496 157 K N 1.017 121.375 120.400 -0.069 0.000 2.107 157 K HA -0.149 4.034 4.320 -0.228 0.000 0.211 157 K C 1.907 178.528 176.600 0.035 0.000 1.049 157 K CA 2.262 58.526 56.287 -0.038 0.000 0.927 157 K CB -0.855 31.623 32.500 -0.037 0.000 0.714 157 K HN 0.935 nan 8.250 nan 0.000 0.452 158 T N -2.546 112.013 114.554 0.008 0.000 3.174 158 T HA 0.290 4.503 4.350 -0.228 0.000 0.269 158 T C 0.688 175.388 174.700 -0.001 0.000 1.017 158 T CA -0.280 61.827 62.100 0.011 0.000 0.899 158 T CB 0.607 69.475 68.868 -0.000 0.000 1.077 158 T HN 0.099 nan 8.240 nan 0.000 0.552 159 G N 1.034 109.830 108.800 -0.006 0.000 2.528 159 G HA2 0.436 4.259 3.960 -0.228 0.000 0.289 159 G HA3 0.436 4.259 3.960 -0.228 0.000 0.289 159 G C 1.218 176.103 174.900 -0.024 0.000 1.192 159 G CA -0.218 44.866 45.100 -0.026 0.000 0.921 159 G HN 0.402 nan 8.290 nan 0.000 0.512 160 V N -1.205 118.685 119.914 -0.041 0.000 2.469 160 V HA -0.164 3.819 4.120 -0.228 0.000 0.251 160 V C 1.824 177.892 176.094 -0.043 0.000 1.064 160 V CA 1.918 64.200 62.300 -0.031 0.000 1.066 160 V CB -0.521 31.289 31.823 -0.022 0.000 0.667 160 V HN 0.513 nan 8.190 nan 0.000 0.461 161 N N 1.105 119.742 118.700 -0.104 0.000 2.422 161 N HA 0.318 4.921 4.740 -0.228 0.000 0.181 161 N C 1.083 176.603 175.510 0.017 0.000 1.080 161 N CA 1.084 54.052 53.050 -0.137 0.000 0.893 161 N CB 0.633 38.870 38.487 -0.417 0.000 0.973 161 N HN 0.888 nan 8.380 nan 0.000 0.456 162 G N 0.799 109.646 108.800 0.079 0.000 2.756 162 G HA2 -0.221 3.602 3.960 -0.228 0.000 0.678 162 G HA3 -0.221 3.602 3.960 -0.228 0.000 0.678 162 G C -0.973 174.010 174.900 0.137 0.000 1.349 162 G CA -0.603 44.629 45.100 0.219 0.000 0.847 162 G HN 0.210 nan 8.290 nan 0.000 0.548 163 D N -0.263 119.996 120.400 -0.234 0.000 2.414 163 D HA 0.348 4.851 4.640 -0.228 0.000 0.242 163 D C 1.836 178.059 176.300 -0.129 0.000 1.129 163 D CA 0.447 54.240 54.000 -0.344 0.000 0.885 163 D CB 1.111 41.428 40.800 -0.805 0.000 1.198 163 D HN 0.274 nan 8.370 nan 0.000 0.437 164 S N 3.009 118.716 115.700 0.012 0.000 2.400 164 S HA -0.157 4.176 4.470 -0.228 0.000 0.232 164 S C 1.790 176.039 174.600 -0.585 0.000 1.025 164 S CA 0.846 58.912 58.200 -0.223 0.000 0.993 164 S CB 0.039 63.158 63.200 -0.135 0.000 0.808 164 S HN 0.508 nan 8.310 nan 0.000 0.478 165 R N -0.197 120.107 120.500 -0.328 0.000 2.159 165 R HA -0.098 4.105 4.340 -0.228 0.000 0.237 165 R C 1.736 178.145 176.300 0.182 0.000 1.131 165 R CA 1.122 57.136 56.100 -0.144 0.000 0.982 165 R CB -0.389 29.702 30.300 -0.349 0.000 0.868 165 R HN 0.426 nan 8.270 nan 0.000 0.453 166 Y N 0.444 120.824 120.300 0.133 0.000 2.145 166 Y HA -0.218 4.195 4.550 -0.228 0.000 0.286 166 Y C 2.106 178.245 175.900 0.399 0.000 1.145 166 Y CA 0.792 59.106 58.100 0.357 0.000 1.148 166 Y CB -0.999 37.636 38.460 0.292 0.000 0.981 166 Y HN 0.107 nan 8.280 nan 0.000 0.507 167 F N -1.350 118.929 119.950 0.548 0.000 2.558 167 F HA 0.078 4.467 4.527 -0.230 0.000 0.298 167 F C 1.540 177.609 175.800 0.449 0.000 1.119 167 F CA 0.577 58.862 58.000 0.475 0.000 1.451 167 F CB -1.440 37.864 39.000 0.507 0.000 1.091 167 F HN -0.088 nan 8.300 nan 0.000 0.563 168 L N -0.370 120.960 121.223 0.179 0.000 2.291 168 L HA -0.135 4.068 4.340 -0.228 0.000 0.214 168 L C 2.555 179.695 176.870 0.450 0.000 1.120 168 L CA 0.664 55.709 54.840 0.341 0.000 0.799 168 L CB -0.831 41.376 42.059 0.247 0.000 0.925 168 L HN 0.515 nan 8.230 nan 0.000 0.446 169 W N 3.101 124.538 121.300 0.228 0.000 2.301 169 W HA -0.213 4.309 4.660 -0.230 0.000 0.325 169 W C -0.774 175.814 176.519 0.115 0.000 1.250 169 W CA 1.907 59.229 57.345 -0.038 0.000 1.261 169 W CB -1.377 28.153 29.460 0.117 0.000 1.157 169 W HN 0.120 nan 8.180 nan 0.000 0.473 170 P HA -0.167 nan 4.420 nan 0.000 0.218 170 P C 1.841 179.125 177.300 -0.027 0.000 1.149 170 P CA 1.939 65.050 63.100 0.019 0.000 0.817 170 P CB -0.355 31.438 31.700 0.156 0.000 0.785 171 L N -1.274 119.991 121.223 0.071 0.000 2.071 171 L HA -0.073 4.130 4.340 -0.228 0.000 0.201 171 L C 2.698 179.572 176.870 0.007 0.000 1.076 171 L CA 1.319 56.170 54.840 0.018 0.000 0.755 171 L CB -0.991 41.120 42.059 0.086 0.000 0.915 171 L HN -0.089 nan 8.230 nan 0.000 0.445 172 Q N -0.984 118.874 119.800 0.097 0.000 2.046 172 Q HA -0.225 3.978 4.340 -0.228 0.000 0.200 172 Q C 2.106 178.171 176.000 0.109 0.000 0.975 172 Q CA 1.851 57.725 55.803 0.118 0.000 0.836 172 Q CB -0.049 28.839 28.738 0.250 0.000 0.896 172 Q HN 0.485 nan 8.270 nan 0.000 0.428 173 H N -0.697 118.290 119.070 -0.139 0.000 2.320 173 H HA 0.067 4.485 4.556 -0.229 0.000 0.309 173 H C 1.947 177.174 175.328 -0.168 0.000 1.057 173 H CA 1.553 57.456 56.048 -0.242 0.000 1.374 173 H CB -0.320 28.832 29.762 -1.016 0.000 1.421 173 H HN 0.234 nan 8.280 nan 0.000 0.532 174 G N -1.447 107.135 108.800 -0.363 0.000 2.471 174 G HA2 -0.157 3.666 3.960 -0.228 0.000 0.219 174 G HA3 -0.157 3.666 3.960 -0.228 0.000 0.219 174 G C 1.143 175.884 174.900 -0.266 0.000 1.125 174 G CA 1.374 46.289 45.100 -0.308 0.000 0.775 174 G HN 0.486 nan 8.290 nan 0.000 0.548 175 T N 0.011 114.483 114.554 -0.136 0.000 3.205 175 T HA 0.188 4.401 4.350 -0.228 0.000 0.238 175 T C 2.346 177.110 174.700 0.107 0.000 0.974 175 T CA -0.034 62.025 62.100 -0.068 0.000 1.246 175 T CB -0.180 68.636 68.868 -0.087 0.000 1.007 175 T HN 0.055 nan 8.240 nan 0.000 0.414 176 L N 0.690 121.983 121.223 0.117 0.000 2.005 176 L HA -0.067 4.136 4.340 -0.228 0.000 0.207 176 L C 2.630 179.754 176.870 0.424 0.000 1.072 176 L CA 1.771 56.785 54.840 0.291 0.000 0.744 176 L CB -0.723 41.375 42.059 0.065 0.000 0.895 176 L HN 0.464 nan 8.230 nan 0.000 0.433 177 H N -0.630 118.536 119.070 0.160 0.000 2.387 177 H HA -0.248 4.171 4.556 -0.229 0.000 0.299 177 H C 2.274 177.679 175.328 0.128 0.000 1.090 177 H CA 1.462 57.605 56.048 0.159 0.000 1.332 177 H CB 0.102 29.933 29.762 0.115 0.000 1.386 177 H HN 0.247 nan 8.280 nan 0.000 0.516 178 F N 0.844 120.706 119.950 -0.148 0.000 2.161 178 F HA -0.230 4.160 4.527 -0.229 0.000 0.300 178 F C 2.068 177.724 175.800 -0.240 0.000 1.089 178 F CA 1.353 59.006 58.000 -0.579 0.000 1.282 178 F CB -0.331 38.251 39.000 -0.697 0.000 1.010 178 F HN 0.223 nan 8.300 nan 0.000 0.485 179 C N 0.684 120.070 119.300 0.142 0.000 2.573 179 C HA 0.405 4.728 4.460 -0.228 0.000 0.273 179 C C 1.913 176.846 174.990 -0.095 0.000 1.346 179 C CA 0.675 59.736 59.018 0.072 0.000 1.702 179 C CB -1.183 26.659 27.740 0.171 0.000 1.751 179 C HN 0.886 nan 8.230 nan 0.000 0.583 180 G N -0.082 108.719 108.800 0.002 0.000 2.176 180 G HA2 -0.230 3.593 3.960 -0.228 0.000 0.232 180 G HA3 -0.230 3.593 3.960 -0.228 0.000 0.232 180 G C 0.003 174.924 174.900 0.035 0.000 0.986 180 G CA -0.453 44.638 45.100 -0.015 0.000 0.643 180 G HN 0.402 nan 8.290 nan 0.000 0.522 181 F N 1.610 121.618 119.950 0.097 0.000 2.506 181 F HA 0.479 4.873 4.527 -0.223 0.000 0.351 181 F C 1.120 176.939 175.800 0.032 0.000 1.136 181 F CA 0.007 58.056 58.000 0.082 0.000 1.298 181 F CB 0.688 39.760 39.000 0.120 0.000 1.145 181 F HN -0.220 nan 8.300 nan 0.000 0.593 182 K N 2.556 123.098 120.400 0.235 0.000 2.227 182 K HA 0.365 4.548 4.320 -0.228 0.000 0.280 182 K C -0.886 175.753 176.600 0.065 0.000 1.041 182 K CA -0.450 55.879 56.287 0.070 0.000 0.905 182 K CB 1.422 33.953 32.500 0.052 0.000 1.068 182 K HN 0.284 nan 8.250 nan 0.000 0.470 183 V N 5.530 125.422 119.914 -0.036 0.000 2.364 183 V HA 0.239 4.222 4.120 -0.228 0.000 0.272 183 V C 0.730 176.758 176.094 -0.109 0.000 1.036 183 V CA -0.727 61.533 62.300 -0.067 0.000 0.880 183 V CB 0.542 32.300 31.823 -0.109 0.000 0.991 183 V HN 0.540 nan 8.190 nan 0.000 0.460 184 L N 3.616 124.799 121.223 -0.066 0.000 2.453 184 L HA 0.507 4.710 4.340 -0.228 0.000 0.261 184 L C 1.117 177.945 176.870 -0.070 0.000 1.179 184 L CA -0.334 54.468 54.840 -0.064 0.000 0.813 184 L CB 0.572 42.605 42.059 -0.045 0.000 1.110 184 L HN 0.739 nan 8.230 nan 0.000 0.466 185 A N 3.347 126.143 122.820 -0.040 0.000 2.540 185 A HA 0.237 4.420 4.320 -0.228 0.000 0.239 185 A C -2.055 175.546 177.584 0.029 0.000 1.061 185 A CA -0.811 51.232 52.037 0.010 0.000 0.758 185 A CB -0.777 18.270 19.000 0.079 0.000 0.991 185 A HN 0.459 nan 8.150 nan 0.000 0.502 186 P HA 0.118 nan 4.420 nan 0.000 0.269 186 P C -0.770 176.512 177.300 -0.029 0.000 1.215 186 P CA -0.085 63.020 63.100 0.008 0.000 0.780 186 P CB 0.630 32.348 31.700 0.030 0.000 0.898 187 Q N 2.059 121.782 119.800 -0.128 0.000 2.368 187 Q HA 0.432 4.635 4.340 -0.228 0.000 0.256 187 Q C -0.957 174.857 176.000 -0.311 0.000 0.980 187 Q CA -0.143 55.538 55.803 -0.205 0.000 0.887 187 Q CB -0.130 28.348 28.738 -0.433 0.000 1.221 187 Q HN 0.346 nan 8.270 nan 0.000 0.458 188 I N 2.910 123.311 120.570 -0.283 0.000 2.355 188 I HA 0.316 4.349 4.170 -0.228 0.000 0.288 188 I C -0.448 175.386 176.117 -0.471 0.000 0.999 188 I CA -0.702 60.307 61.300 -0.485 0.000 1.163 188 I CB 1.843 39.417 38.000 -0.710 0.000 1.316 188 I HN 0.481 nan 8.210 nan 0.000 0.454 189 S N 6.567 122.038 115.700 -0.383 0.000 2.466 189 S HA 0.430 4.763 4.470 -0.228 0.000 0.313 189 S C -0.269 174.215 174.600 -0.194 0.000 1.078 189 S CA -0.511 57.599 58.200 -0.150 0.000 1.115 189 S CB -0.205 63.055 63.200 0.100 0.000 1.006 189 S HN 0.248 nan 8.310 nan 0.000 0.487 190 F N 2.124 122.053 119.950 -0.036 0.000 2.495 190 F HA 0.334 4.729 4.527 -0.219 0.000 0.365 190 F C 1.274 177.033 175.800 -0.068 0.000 1.090 190 F CA -0.367 57.615 58.000 -0.031 0.000 1.235 190 F CB 0.178 39.189 39.000 0.019 0.000 1.119 190 F HN 0.733 nan 8.300 nan 0.000 0.562 191 A N 4.424 127.323 122.820 0.133 0.000 2.261 191 A HA -0.202 3.981 4.320 -0.228 0.000 0.282 191 A C -1.441 176.074 177.584 -0.115 0.000 1.403 191 A CA 0.343 52.391 52.037 0.019 0.000 0.753 191 A CB -1.472 17.565 19.000 0.062 0.000 1.125 191 A HN 0.613 nan 8.150 nan 0.000 0.358 192 P HA -0.149 nan 4.420 nan 0.000 0.222 192 P C 1.039 178.143 177.300 -0.326 0.000 1.147 192 P CA 1.427 64.208 63.100 -0.531 0.000 0.790 192 P CB 0.132 31.108 31.700 -1.206 0.000 0.780 193 E N -0.399 119.689 120.200 -0.187 0.000 2.204 193 E HA -0.052 4.161 4.350 -0.228 0.000 0.194 193 E C 2.083 178.634 176.600 -0.083 0.000 0.989 193 E CA 0.704 57.038 56.400 -0.109 0.000 0.824 193 E CB -0.278 29.383 29.700 -0.065 0.000 0.756 193 E HN 0.323 nan 8.360 nan 0.000 0.477 194 I N 0.754 121.277 120.570 -0.077 0.000 2.703 194 I HA 0.009 4.042 4.170 -0.228 0.000 0.259 194 I C 1.264 177.347 176.117 -0.056 0.000 1.151 194 I CA -0.320 60.949 61.300 -0.052 0.000 1.470 194 I CB -0.002 37.979 38.000 -0.033 0.000 1.112 194 I HN -0.033 nan 8.210 nan 0.000 0.437 195 A N 1.181 123.952 122.820 -0.081 0.000 2.429 195 A HA 0.255 4.438 4.320 -0.228 0.000 0.242 195 A C 0.741 178.287 177.584 -0.063 0.000 1.088 195 A CA -0.009 51.983 52.037 -0.074 0.000 0.784 195 A CB 0.060 18.997 19.000 -0.104 0.000 1.038 195 A HN 0.393 nan 8.150 nan 0.000 0.501 196 S N 0.052 115.728 115.700 -0.039 0.000 2.645 196 S HA 0.241 4.574 4.470 -0.228 0.000 0.266 196 S C 0.759 175.347 174.600 -0.019 0.000 1.258 196 S CA -0.238 57.948 58.200 -0.024 0.000 0.990 196 S CB 0.671 63.864 63.200 -0.012 0.000 0.967 196 S HN 0.662 nan 8.310 nan 0.000 0.556 197 E N 1.240 121.437 120.200 -0.005 0.000 2.097 197 E HA -0.192 4.021 4.350 -0.228 0.000 0.196 197 E C 1.866 178.480 176.600 0.023 0.000 1.000 197 E CA 1.837 58.243 56.400 0.011 0.000 0.804 197 E CB -0.454 29.255 29.700 0.014 0.000 0.740 197 E HN 0.768 nan 8.360 nan 0.000 0.454 198 E N 0.822 121.033 120.200 0.018 0.000 2.072 198 E HA -0.140 4.073 4.350 -0.228 0.000 0.191 198 E C 1.998 178.617 176.600 0.031 0.000 0.985 198 E CA 1.046 57.461 56.400 0.025 0.000 0.801 198 E CB -0.219 29.492 29.700 0.018 0.000 0.750 198 E HN 0.371 nan 8.360 nan 0.000 0.452 199 E N 0.309 120.520 120.200 0.017 0.000 2.153 199 E HA -0.165 4.048 4.350 -0.228 0.000 0.194 199 E C 2.111 178.729 176.600 0.030 0.000 0.988 199 E CA 0.694 57.105 56.400 0.018 0.000 0.811 199 E CB -0.021 29.676 29.700 -0.005 0.000 0.746 199 E HN 0.047 nan 8.360 nan 0.000 0.466 200 R N 1.113 121.626 120.500 0.022 0.000 2.064 200 R HA -0.063 4.140 4.340 -0.228 0.000 0.228 200 R C 2.108 178.534 176.300 0.209 0.000 1.144 200 R CA 1.163 57.305 56.100 0.069 0.000 0.932 200 R CB 0.124 30.447 30.300 0.038 0.000 0.833 200 R HN -0.135 nan 8.270 nan 0.000 0.429 201 K N -0.193 120.291 120.400 0.140 0.000 2.218 201 K HA -0.106 4.077 4.320 -0.228 0.000 0.205 201 K C 1.918 178.585 176.600 0.113 0.000 1.046 201 K CA 1.521 57.879 56.287 0.119 0.000 0.933 201 K CB -0.641 31.902 32.500 0.072 0.000 0.728 201 K HN 0.454 nan 8.250 nan 0.000 0.454 202 G N 0.848 109.711 108.800 0.104 0.000 2.404 202 G HA2 -0.214 3.609 3.960 -0.228 0.000 0.215 202 G HA3 -0.214 3.609 3.960 -0.228 0.000 0.215 202 G C 1.621 176.597 174.900 0.126 0.000 1.174 202 G CA 0.509 45.665 45.100 0.093 0.000 0.780 202 G HN 0.182 nan 8.290 nan 0.000 0.537 203 M N 0.117 119.822 119.600 0.175 0.000 2.229 203 M HA -0.032 4.311 4.480 -0.228 0.000 0.264 203 M C 2.633 179.069 176.300 0.228 0.000 1.063 203 M CA 0.685 56.118 55.300 0.222 0.000 1.114 203 M CB -0.134 32.651 32.600 0.308 0.000 1.387 203 M HN 0.124 nan 8.290 nan 0.000 0.420 204 V N 0.255 120.297 119.914 0.213 0.000 2.270 204 V HA -0.228 3.755 4.120 -0.228 0.000 0.245 204 V C 2.613 178.786 176.094 0.133 0.000 1.043 204 V CA 2.025 64.391 62.300 0.109 0.000 1.014 204 V CB -1.201 30.646 31.823 0.041 0.000 0.645 204 V HN 0.508 nan 8.190 nan 0.000 0.447 205 A N 0.060 122.940 122.820 0.100 0.000 1.948 205 A HA -0.187 3.996 4.320 -0.228 0.000 0.220 205 A C 2.389 180.017 177.584 0.074 0.000 1.177 205 A CA 2.288 54.365 52.037 0.065 0.000 0.636 205 A CB -0.789 18.243 19.000 0.052 0.000 0.815 205 A HN 0.603 nan 8.150 nan 0.000 0.449 206 A N -1.451 121.437 122.820 0.113 0.000 1.930 206 A HA -0.161 4.022 4.320 -0.228 0.000 0.217 206 A C 2.107 179.794 177.584 0.171 0.000 1.175 206 A CA 1.257 53.365 52.037 0.118 0.000 0.627 206 A CB -0.833 18.243 19.000 0.126 0.000 0.815 206 A HN 0.892 nan 8.150 nan 0.000 0.443 207 W N 0.286 121.566 121.300 -0.033 0.000 2.409 207 W HA -0.127 4.398 4.660 -0.225 0.000 0.299 207 W C 2.372 178.849 176.519 -0.071 0.000 1.203 207 W CA 1.381 58.688 57.345 -0.064 0.000 1.298 207 W CB -0.169 29.235 29.460 -0.093 0.000 1.127 207 W HN 0.392 nan 8.180 nan 0.000 0.528 208 S N 0.703 116.342 115.700 -0.101 0.000 2.370 208 S HA -0.272 4.061 4.470 -0.228 0.000 0.226 208 S C 1.792 176.271 174.600 -0.201 0.000 1.033 208 S CA 1.856 59.910 58.200 -0.242 0.000 1.011 208 S CB -0.450 62.681 63.200 -0.115 0.000 0.852 208 S HN 0.431 nan 8.310 nan 0.000 0.457 209 Q N 0.192 119.936 119.800 -0.095 0.000 2.084 209 Q HA -0.146 4.057 4.340 -0.228 0.000 0.202 209 Q C 2.471 178.412 176.000 -0.098 0.000 0.978 209 Q CA 1.485 57.245 55.803 -0.072 0.000 0.844 209 Q CB -0.263 28.464 28.738 -0.019 0.000 0.898 209 Q HN 0.524 nan 8.270 nan 0.000 0.426 210 R N 0.843 121.287 120.500 -0.092 0.000 2.091 210 R HA -0.143 4.060 4.340 -0.228 0.000 0.238 210 R C 2.113 178.272 176.300 -0.235 0.000 1.136 210 R CA 1.054 57.094 56.100 -0.101 0.000 0.959 210 R CB -0.220 30.083 30.300 0.005 0.000 0.856 210 R HN 0.238 nan 8.270 nan 0.000 0.437 211 L N 0.709 121.687 121.223 -0.408 0.000 2.265 211 L HA -0.181 4.022 4.340 -0.228 0.000 0.215 211 L C 2.503 179.196 176.870 -0.295 0.000 1.117 211 L CA 1.221 55.766 54.840 -0.492 0.000 0.782 211 L CB -0.355 41.293 42.059 -0.685 0.000 0.914 211 L HN 0.360 nan 8.230 nan 0.000 0.441 212 Q N -0.475 119.209 119.800 -0.194 0.000 2.135 212 Q HA -0.174 4.029 4.340 -0.228 0.000 0.204 212 Q C 1.450 177.417 176.000 -0.057 0.000 0.981 212 Q CA 1.956 57.701 55.803 -0.096 0.000 0.856 212 Q CB -0.123 28.574 28.738 -0.068 0.000 0.902 212 Q HN 0.585 nan 8.270 nan 0.000 0.425 213 T N -2.673 111.827 114.554 -0.089 0.000 3.266 213 T HA 0.203 4.416 4.350 -0.228 0.000 0.278 213 T C 1.130 175.758 174.700 -0.120 0.000 1.010 213 T CA -0.359 61.710 62.100 -0.051 0.000 0.909 213 T CB 0.085 68.937 68.868 -0.026 0.000 1.122 213 T HN 0.020 nan 8.240 nan 0.000 0.536 214 I N 0.767 121.162 120.570 -0.292 0.000 2.335 214 I HA 0.004 4.037 4.170 -0.228 0.000 0.251 214 I C 1.286 177.137 176.117 -0.444 0.000 1.129 214 I CA 1.204 62.226 61.300 -0.463 0.000 1.402 214 I CB -0.236 37.309 38.000 -0.757 0.000 1.069 214 I HN 0.476 nan 8.210 nan 0.000 0.424 215 W N -0.099 121.181 121.300 -0.034 0.000 3.077 215 W HA 0.002 4.527 4.660 -0.224 0.000 0.245 215 W C 1.892 178.404 176.519 -0.013 0.000 1.316 215 W CA -0.132 57.201 57.345 -0.020 0.000 1.537 215 W CB -0.231 29.215 29.460 -0.022 0.000 1.131 215 W HN -0.095 nan 8.180 nan 0.000 0.695 216 K N 0.399 120.869 120.400 0.116 0.000 2.361 216 K HA 0.069 4.252 4.320 -0.228 0.000 0.194 216 K C 0.329 176.953 176.600 0.039 0.000 1.032 216 K CA 0.268 56.602 56.287 0.078 0.000 1.048 216 K CB 0.066 32.599 32.500 0.054 0.000 0.842 216 K HN 0.094 nan 8.250 nan 0.000 0.526 217 E N 1.286 121.490 120.200 0.007 0.000 2.390 217 E HA 0.049 4.261 4.350 -0.228 0.000 0.261 217 E C -0.587 176.019 176.600 0.009 0.000 1.076 217 E CA 0.123 56.520 56.400 -0.005 0.000 0.905 217 E CB 0.649 30.325 29.700 -0.040 0.000 0.984 217 E HN 0.154 nan 8.360 nan 0.000 0.427 218 E N 2.320 122.523 120.200 0.005 0.000 2.214 218 E HA 0.305 4.518 4.350 -0.228 0.000 0.274 218 E C -2.319 174.270 176.600 -0.018 0.000 0.977 218 E CA -2.097 54.306 56.400 0.004 0.000 0.827 218 E CB 0.802 30.506 29.700 0.007 0.000 1.130 218 E HN 0.240 nan 8.360 nan 0.000 0.394 219 P HA 0.027 nan 4.420 nan 0.000 0.270 219 P C -0.275 176.958 177.300 -0.112 0.000 1.223 219 P CA -0.163 62.895 63.100 -0.070 0.000 0.785 219 P CB 0.336 31.997 31.700 -0.065 0.000 0.923 220 I N -0.674 119.772 120.570 -0.208 0.000 2.886 220 I HA 0.446 4.479 4.170 -0.228 0.000 0.299 220 I C -2.114 173.805 176.117 -0.330 0.000 1.044 220 I CA -2.456 58.651 61.300 -0.321 0.000 1.310 220 I CB 0.345 37.906 38.000 -0.732 0.000 1.441 220 I HN 0.149 nan 8.210 nan 0.000 0.578 221 P HA 0.133 nan 4.420 nan 0.000 0.283 221 P C -0.664 176.538 177.300 -0.164 0.000 1.412 221 P CA -0.301 62.722 63.100 -0.128 0.000 0.912 221 P CB 0.683 32.391 31.700 0.014 0.000 1.132 222 C N 5.421 124.626 119.300 -0.158 0.000 2.423 222 C HA 0.306 4.629 4.460 -0.228 0.000 0.378 222 C C 0.902 176.135 174.990 0.406 0.000 1.068 222 C CA 0.419 59.473 59.018 0.060 0.000 1.371 222 C CB -2.251 25.477 27.740 -0.020 0.000 1.856 222 C HN 0.698 nan 8.230 nan 0.000 0.523 223 T N 0.726 115.549 114.554 0.449 0.000 2.887 223 T HA 0.625 4.838 4.350 -0.228 0.000 0.292 223 T C 0.891 175.905 174.700 0.523 0.000 1.087 223 T CA -0.063 62.297 62.100 0.434 0.000 1.009 223 T CB 1.551 70.610 68.868 0.319 0.000 1.203 223 T HN 0.408 nan 8.240 nan 0.000 0.518 224 A N 0.250 123.271 122.820 0.335 0.000 1.933 224 A HA -0.128 4.055 4.320 -0.228 0.000 0.218 224 A C 2.178 179.853 177.584 0.151 0.000 1.175 224 A CA 1.928 54.008 52.037 0.071 0.000 0.628 224 A CB -1.425 17.616 19.000 0.068 0.000 0.814 224 A HN 1.031 nan 8.150 nan 0.000 0.444 225 H N -1.916 117.247 119.070 0.155 0.000 2.321 225 H HA -0.211 4.208 4.556 -0.229 0.000 0.300 225 H C 1.955 177.350 175.328 0.111 0.000 1.087 225 H CA 2.044 58.169 56.048 0.127 0.000 1.319 225 H CB -0.621 29.216 29.762 0.124 0.000 1.379 225 H HN 0.694 nan 8.280 nan 0.000 0.501 226 W N 1.239 122.686 121.300 0.245 0.000 2.338 226 W HA -0.213 4.307 4.660 -0.232 0.000 0.304 226 W C 2.339 178.784 176.519 -0.122 0.000 1.212 226 W CA 2.322 59.706 57.345 0.065 0.000 1.264 226 W CB -0.415 29.032 29.460 -0.022 0.000 1.142 226 W HN 0.363 nan 8.180 nan 0.000 0.512 227 H N -2.391 116.714 119.070 0.059 0.000 2.403 227 H HA 0.024 4.442 4.556 -0.230 0.000 0.298 227 H C 1.327 176.303 175.328 -0.588 0.000 1.059 227 H CA 2.240 58.054 56.048 -0.391 0.000 1.363 227 H CB -0.379 28.940 29.762 -0.738 0.000 1.410 227 H HN 0.143 nan 8.280 nan 0.000 0.528 228 F N -1.151 118.872 119.950 0.122 0.000 2.619 228 F HA 0.315 4.706 4.527 -0.228 0.000 0.281 228 F C 1.903 177.670 175.800 -0.055 0.000 1.065 228 F CA 0.131 58.178 58.000 0.080 0.000 1.304 228 F CB -0.622 38.348 39.000 -0.051 0.000 1.059 228 F HN 0.049 nan 8.300 nan 0.000 0.648 229 G N 0.430 109.206 108.800 -0.041 0.000 2.785 229 G HA2 0.263 4.086 3.960 -0.228 0.000 0.256 229 G HA3 0.263 4.086 3.960 -0.228 0.000 0.256 229 G C -0.445 174.317 174.900 -0.230 0.000 1.248 229 G CA 0.143 45.032 45.100 -0.350 0.000 0.914 229 G HN 0.227 nan 8.290 nan 0.000 0.580 230 Q N 0.000 119.656 119.800 -0.240 0.000 2.315 230 Q HA 0.000 4.203 4.340 -0.228 0.000 0.214 230 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 230 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481